Information card for entry 4073808

Structure parameters

• Common name: {Ba[CyNC(O)C(Ph2P=N-DIPP)2]}2.THF
• Formula: C134 H156 Ba2 N6 O3 P4
• Calculated formula: C134 H156 Ba2 N6 O3 P4
• SMILES: [Ba]123([O]4[Ba]5([N](=P(C(=P(N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)C(=NC1CCCCC1)[O]35)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)[N](=P(C(=P(N2c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)C4=NC1CCCCC1)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Syntheses, Structures, and Reactivity of Barium Carbene Complexes with Chelating Bis-iminophosphorano Arms
• Authors of publication: Orzechowski, Lars; Harder, Sjoerd
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5501
• a: 15.2106 ± 0.0008 Å
• b: 17.7038 ± 0.0009 Å
• c: 24.3033 ± 0.0012 Å
• α: 89.555 ± 0.003°
• β: 79.116 ± 0.003°
• γ: 64.692 ± 0.003°
• Cell volume: 5790.3 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No